Phenothrin_RR_CONF192_gas

Title:	Phenothrin_RR_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461540
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF192_gas
O	0.479401	-2.783191	-0.563713
O	-0.379524	-2.307849	1.451112
O	2.681465	1.701972	1.541191
C	-3.067758	-3.042064	-0.037520
C	-2.933937	-1.571059	0.160166
C	-1.792564	-2.338477	-0.474884
C	-3.935126	-3.553024	-1.163392
C	-3.065613	-3.944400	1.172193
C	-3.707256	-0.584561	-0.636663
C	-0.521713	-2.470232	0.265723
C	-3.242237	0.593166	-1.056249
C	-4.101163	1.537817	-1.840710
C	-1.849690	1.074147	-0.784071
C	1.805267	-2.834276	-0.030919
C	2.483468	-1.501837	-0.178116
C	2.281336	-0.495464	0.763982
C	3.280182	-1.245451	-1.286605
C	2.874341	0.742477	0.586491
C	3.878300	-0.004339	-1.450771
C	3.678091	0.997799	-0.517495
C	2.022692	2.845131	1.201684
C	1.171850	2.935795	0.106200
C	2.212362	3.942878	2.032908
C	0.520193	4.133186	-0.151792
C	1.550406	5.128763	1.764024
C	0.704953	5.234962	0.667851
H	-2.731930	-1.276850	1.187711
H	-1.676220	-2.229017	-1.547188
H	-3.595198	-4.535957	-1.494033
H	-3.926521	-2.891362	-2.029673
H	-4.971450	-3.656321	-0.835059
H	-2.457107	-3.557441	1.986041
H	-2.694788	-4.939188	0.917128
H	-4.084850	-4.059858	1.545650
H	-4.738804	-0.841338	-0.861902
H	-4.207556	2.494277	-1.322891
H	-5.099407	1.137519	-2.014412
H	-3.653114	1.758520	-2.813054
H	-1.273046	0.394700	-0.160572
H	-1.867957	2.043422	-0.279484
H	-1.300704	1.220750	-1.718982
H	2.322818	-3.590435	-0.621155
H	1.792500	-3.161521	1.009116
H	1.663641	-0.671258	1.635416
H	3.438932	-2.020712	-2.026151
H	4.507597	0.182978	-2.310646
H	4.141976	1.968306	-0.638724
H	1.009069	2.084996	-0.542018
H	2.874043	3.856778	2.885129
H	-0.141275	4.196732	-1.006533
H	1.703583	5.979315	2.415284
H	0.194433	6.164967	0.458268

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.429825
O1	C10	1.337212
O2	C10	1.204879
O3	C21	1.362373
O3	C18	1.367218
C4	C5	1.490249
C4	C8	1.509179
C4	C6	1.520671
C4	C7	1.510296
C5	C9	1.485307
C5	H27	1.087757
C5	C6	1.514910
C6	H28	1.084137
C6	C10	1.476794
C7	H29	1.091344
C7	H30	1.090098
C7	H31	1.091989
C8	H32	1.087366
C8	H34	1.091625
C8	H33	1.091867
C9	H35	1.086627
C9	C11	1.333918
C11	C12	1.498499
C11	C13	1.498203
C12	H38	1.093120
C12	H36	1.092827
C12	H37	1.089450
C13	H40	1.092902
C13	H39	1.087620
C13	H41	1.094046
C14	C15	1.502337
C14	H43	1.090378
C14	H42	1.089961
C15	C16	1.393267
C15	C17	1.388969
C16	C18	1.384072
C16	H44	1.082519
C17	H45	1.083125
C17	C19	1.387463
C18	C20	1.389240
C19	C20	1.383968
C19	H46	1.081891
C20	H47	1.082483
C21	C23	1.389948
C21	C22	1.390049
C22	H48	1.081916
C22	C24	1.387430
C23	H49	1.082366
C23	C25	1.384488
C24	H50	1.082663
C24	C26	1.385591
C25	H51	1.082147
C25	C26	1.388403
C26	H52	1.081418

Total SCF energy

	Value	Units
Total Energy	-1117.84664366	Eh
Nuclear Repulsion	2281.23622847	Eh
Electronic Energy	-3399.08287212	Eh
One Electron Energy	-6051.13854861	Eh
Two Electron Energy	2652.05567649	Eh
Potential Energy	-2230.69812724	Eh
Kinetic Energy	1112.85148358	Eh
Virial Ratio	2.00448861
Dispersion correction	-0.026151605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76684	24.66136	-0.10548
y	-4.36984	4.39468	0.02484
z	-9.03142	8.03510	-0.99632
μ [Debye]			2.54738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84664366	Eh
Final Single Point Energy	-1117.87279526
Nuclear Repulsion	2281.23622847	Eh
Dispersion correction	-0.026151605	Eh

Report data

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